(1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane

C9H12F3N — CID 167716208

IUPAC(1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane
SMILESFC(F)(F)[C@@]12C[C@H]3CC[C@H](N3)[C@@H]1C2
InChIInChI=1S/C9H12F3N/c10-9(11,12)8-3-5-1-2-7(13-5)6(8)4-8/h5-7,13H,1-4H2/t5-,6+,7+,8-/m1/s1
InChIKeyVROBLYYOSZGULB-VGRMVHKJSA-N
MW191.20 g/mol
LogP2.08
Rot. Bonds

About (1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane

(1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane (PubChem CID 167716208) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is (1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane.

Molecular Properties

Compound Name(1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane
PubChem CID167716208
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name(1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane
SMILESFC(F)(F)[C@@]12C[C@H]3CC[C@H](N3)[C@@H]1C2
InChIInChI=1S/C9H12F3N/c10-9(11,12)8-3-5-1-2-7(13-5)6(8)4-8/h5-7,13H,1-4H2/t5-,6+,7+,8-/m1/s1
InChIKeyVROBLYYOSZGULB-VGRMVHKJSA-N
XLogP2.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane?
The IUPAC name of (1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane (CID 167716208) is (1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane.
What is the SMILES notation for (1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane?
The canonical SMILES for (1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane is FC(F)(F)[C@@]12C[C@H]3CC[C@H](N3)[C@@H]1C2.
What is the InChIKey of (1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane?
The InChIKey is VROBLYYOSZGULB-VGRMVHKJSA-N. The full InChI is InChI=1S/C9H12F3N/c10-9(11,12)8-3-5-1-2-7(13-5)6(8)4-8/h5-7,13H,1-4H2/t5-,6+,7+,8-/m1/s1.
What are the key properties of (1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane?
(1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane has a molecular weight of 191.20 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6R)-4-(trifluoromethyl)-9-azatricyclo[4.2.1.02,4]nonane is sourced from PubChem (CID 167716208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).